5-(4-bromo-3-methoxyphenyl)thiophene-2-carbaldehyde

C12H9BrO2S — CID 107622632

IUPAC5-(4-bromo-3-methoxyphenyl)thiophene-2-carbaldehyde
SMILESCOc1cc(-c2ccc(C=O)s2)ccc1Br
InChIInChI=1S/C12H9BrO2S/c1-15-11-6-8(2-4-10(11)13)12-5-3-9(7-14)16-12/h2-7H,1H3
InChIKeyWHFXEJZDHNDHNW-UHFFFAOYSA-N
MW297.17 g/mol
LogP4.00
Rot. Bonds3

About 5-(4-bromo-3-methoxyphenyl)thiophene-2-carbaldehyde

5-(4-bromo-3-methoxyphenyl)thiophene-2-carbaldehyde (PubChem CID 107622632) has the molecular formula C12H9BrO2S and a molecular weight of 297.17 g/mol. Its IUPAC name is 5-(4-bromo-3-methoxyphenyl)thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-(4-bromo-3-methoxyphenyl)thiophene-2-carbaldehyde
PubChem CID107622632
Molecular FormulaC12H9BrO2S
Molecular Weight297.17 g/mol
Exact Mass295.95
IUPAC Name5-(4-bromo-3-methoxyphenyl)thiophene-2-carbaldehyde
SMILESCOc1cc(-c2ccc(C=O)s2)ccc1Br
InChIInChI=1S/C12H9BrO2S/c1-15-11-6-8(2-4-10(11)13)12-5-3-9(7-14)16-12/h2-7H,1H3
InChIKeyWHFXEJZDHNDHNW-UHFFFAOYSA-N
XLogP4.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.17
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-3-methoxyphenyl)thiophene-2-carbaldehyde?
The IUPAC name of 5-(4-bromo-3-methoxyphenyl)thiophene-2-carbaldehyde (CID 107622632) is 5-(4-bromo-3-methoxyphenyl)thiophene-2-carbaldehyde.
What is the SMILES notation for 5-(4-bromo-3-methoxyphenyl)thiophene-2-carbaldehyde?
The canonical SMILES for 5-(4-bromo-3-methoxyphenyl)thiophene-2-carbaldehyde is COc1cc(-c2ccc(C=O)s2)ccc1Br.
What is the InChIKey of 5-(4-bromo-3-methoxyphenyl)thiophene-2-carbaldehyde?
The InChIKey is WHFXEJZDHNDHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrO2S/c1-15-11-6-8(2-4-10(11)13)12-5-3-9(7-14)16-12/h2-7H,1H3.
What are the key properties of 5-(4-bromo-3-methoxyphenyl)thiophene-2-carbaldehyde?
5-(4-bromo-3-methoxyphenyl)thiophene-2-carbaldehyde has a molecular weight of 297.17 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-3-methoxyphenyl)thiophene-2-carbaldehyde is sourced from PubChem (CID 107622632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).